[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C22H22N4O12 — CID 16540047

About [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 16540047) has the molecular formula C22H22N4O12 and a molecular weight of 534.43 g/mol. Its IUPAC name is [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

• Compound Name: [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
• PubChem CID: 16540047
• Molecular Formula: C22H22N4O12
• Molecular Weight: 534.43 g/mol
• Exact Mass: 534.12
• IUPAC Name: [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
• SMILES: O=C(COC(=O)COc1ccccc1[N+](=O)[O-])NCCNC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H22N4O12/c27-19(11-37-21(29)13-35-17-7-3-1-5-15(17)25(31)32)23-9-10-24-20(28)12-38-22(30)14-36-18-8-4-2-6-16(18)26(33)34/h1-8H,9-14H2,(H,23,27)(H,24,28)
• InChIKey: HVUGQNIVTJSOCM-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 215.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?

The IUPAC name of [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 16540047) is [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

What is the SMILES notation for [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?

The canonical SMILES for [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is O=C(COC(=O)COc1ccccc1[N+](=O)[O-])NCCNC(=O)COC(=O)COc1ccccc1[N+](=O)[O-].

What is the InChIKey of [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?

The InChIKey is HVUGQNIVTJSOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O12/c27-19(11-37-21(29)13-35-17-7-3-1-5-15(17)25(31)32)23-9-10-24-20(28)12-38-22(30)14-36-18-8-4-2-6-16(18)26(33)34/h1-8H,9-14H2,(H,23,27)(H,24,28).

What are the key properties of [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?

[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 534.43 g/mol, XLogP of 0.28, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 16540047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).